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ChemSpider 2D Image | N-(4-Cyanophenyl)-3-methyl-4-nitrobenzamide | C15H11N3O3

N-(4-Cyanophenyl)-3-methyl-4-nitrobenzamide

  • Molecular FormulaC15H11N3O3
  • Average mass281.266 Da
  • Monoisotopic mass281.080048 Da
  • ChemSpider ID698567

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzamide, N-(4-cyanophenyl)-3-methyl-4-nitro- [ACD/Index Name]
N-(4-Cyanophenyl)-3-methyl-4-nitrobenzamide [ACD/IUPAC Name]
N-(4-Cyanophényl)-3-méthyl-4-nitrobenzamide [French] [ACD/IUPAC Name]
N-(4-Cyanphenyl)-3-methyl-4-nitrobenzamid [German] [ACD/IUPAC Name]
MFCD02575680
N-(4-cyanophenyl)(3-methyl-4-nitrophenyl)carboxamide
N-(4-Cyano-phenyl)-3-methyl-4-nitro-benzamide
N-(4-cyanophenyl)-4-nitro-3-methylbenzamide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15431692 [DBID]
BAS 01936871 [DBID]
ZINC00303988 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 425.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.4±28.7 °C
Index of Refraction: 1.639
Molar Refractivity: 75.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.02
ACD/KOC (pH 5.5): 772.62
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.00
ACD/KOC (pH 7.4): 772.48
Polar Surface Area: 99 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 65.6±5.0 dyne/cm
Molar Volume: 208.7±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-010  (Modified Grain method)
    Subcooled liquid VP: 4.23E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.948
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9478 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.509E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -11.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8804
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1966  (months      )
   Biowin4 (Primary Survey Model) :   3.4052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0150
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9856
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.64E-006 Pa (4.23E-008 mm Hg)
  Log Koa (Koawin est  ): 14.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.532 
       Octanol/air (Koa) model:  169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5966 E-12 cm3/molecule-sec
      Half-Life =     4.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.432 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  410.6
      Log Koc:  2.613 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.735 (BCF = 54.32)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.91E+010  hours   (7.96E+008 days)
    Half-Life from Model Lake : 2.084E+011  hours   (8.683E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.64e-006       98.9         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr




                    

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